MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00478091

Type: Neutral
Formula: C₁₁H₉N₃O

SMILES:

O=C1N(c2c(cccc2)C(N)=C1C#N)C

InChI:

InChI=1/C11H9N3O/c1-14-9-5-3-2-4-7(9)10(13)8(6-12)11(14)15/h2-5H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0429 kcal/mol

Physical Properties
Molecular Weight: 199.213 g/mol	logS: -2.25307	SlogP: 0.856384	Reactive groups: 0

Topological Properties
Globularity: 0.0138494	Sterimol/B1: 2.09882	Sterimol/B2: 2.23468	Sterimol/B3: 2.51309
Sterimol/B4: 7.31975	Sterimol/L: 11.9865

Surface and Volume Properties
Accessible surface: 374.519	Positive charged surface: 225.802	Negative charged surface: 148.717	Volume: 188
Hydrophobic surface: 224.49	Hydrophilic surface: 150.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.